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. 2019 Sep 2;15(10):5727–5736. doi: 10.1021/acs.jctc.9b00548

Table 1. Summary of Binding Energies for the Systems Tested Herea.

system site lipid membrane PMF FEP/ABFE WTMetaD
Kir2.2 3 PIP2 POPC –45 ± 2 –48 ± 2 –45 ± 6
AAC 1 CDL POPC –7 ± 2 –10 ± 4 –14 ± 3
2     –8 ± 4 –11 ± 2 –13 ± 3
3     –7 ± 4 –9 ± 4 –11 ± 6
LeuT 1 CDL POPE –6 ± 3 –9 ± 2 –7 ± 3
A2AR 1 chol POPC   –5 ± 1 –8 ± 3
2       –8 ± 1 –9 ± 3
3       –2 ± 1 –5 ± 2
a

Reported are the measured ΔΔGbind values, with the errors calculated as defined in the text and figure legends. These data have been used to populate the chart in Figure 7.